# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 04:32:55 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[C@@H](O)C7)C(F)(F)F
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 5QC  5QC  1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one  ligand  70  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5QC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 5QC  F     F  F     0  -0.311   4.8731   3.6722   1.9303
 5QC  F1    F  F     0  -0.302   6.2976   2.1659   1.3233
 5QC  F2    F  F     0  -0.314   5.4446   3.5047  -0.1327
 5QC  O3    O  O     0  -0.372   2.7031  -5.4005  -0.2917
 5QC  O1    O  O     0  -0.461   0.1516  -0.3775   0.1754
 5QC  N     N  N     0  -0.207   3.3452  -5.5647  -1.5153
 5QC  N2    N  NR5   0  -0.467   3.0862   0.0010   0.4252
 5QC  N3    N  N     0  -0.258   4.2700   0.5460   0.6309
 5QC  N4    N  NT    0  -0.603  -0.0218   1.8881   0.0688
 5QC  C     C  CR56  0   0.445   2.7244  -4.1078   0.0343
 5QC  C1    C  CR56  0  -0.129   3.3639  -3.3807  -0.9559
 5QC  C2    C  CR5   0   0.412   3.7289  -4.3871  -1.9168
 5QC  C3    C  CR16  0  -0.346   2.1994  -3.5180   1.1789
 5QC  C4    C  CR16  0  -0.241   2.3421  -2.1501   1.2792
 5QC  C5    C  CR6   0   0.296   2.9722  -1.4074   0.2702
 5QC  C6    C  CR16  0  -0.304   3.4961  -2.0000  -0.8581
 5QC  C7    C  CR5   0  -0.070   4.0536   1.8442   0.7464
 5QC  C8    C  CR5   0  -0.110   2.6970   2.1565   0.6023
 5QC  C9    C  CR5   0   0.319   2.1063   0.9372   0.3948
 5QC  C10   C  CT    0   1.075   5.1765   2.7901   0.9695
 5QC  C13   C  C     0   0.567   0.6669   0.7285   0.1943
 5QC  C14   C  CR6   0   0.294  -1.4303   1.8023  -0.1250
 5QC  C15   C  CR16  0  -0.253  -2.2787   1.9297   0.9651
 5QC  C16   C  CR16  0  -0.287  -3.6461   1.7881   0.7954
 5QC  C17   C  CR6   0   0.086  -4.1828   1.5054  -0.4578
 5QC  C18   C  CR16  0  -0.313  -3.3256   1.4447  -1.5537
 5QC  C19   C  CR16  0  -0.247  -1.9561   1.5867  -1.3904
 5QC  C24   C  CR6   0   0.042  -5.6413   1.2859  -0.6136
 5QC  C25   C  CR6   0   0.105  -6.1526   0.0392  -1.0051
 5QC  C11   C  CH2   0  -0.368  -5.2340  -1.1389  -1.2431
 5QC  N7    N  NR5   0  -0.423  -4.3763  -1.3646  -0.1215
 5QC  C20   C  CH2   0  -0.235  -4.9576  -1.9283   1.0819
 5QC  C23   C  CH2   0  -0.280  -3.0542  -1.8927  -0.3193
 5QC  C12   C  CR16  0  -0.289  -6.5206   2.3327  -0.3515
 5QC  C21   C  CR16  0  -0.258  -7.8935   2.1684  -0.4856
 5QC  C22   C  CR16  0  -0.312  -7.5280  -0.1121  -1.1328
 5QC  C26   C  CR16  0  -0.252  -8.3996   0.9409  -0.8827
 5QC  C27   C  CR15  0   0.037  -2.5500  -1.9389   1.1190
 5QC  C28   C  CH2   0  -0.514  -3.7605  -2.5175   1.8454
 5QC  O2    O  OH1   0  -0.692  -1.3937  -2.7104   1.3275
 5QC  C29   C  CH2   0  -0.303   0.6313   3.1778  -0.1928
 5QC  C31   C  CH2   0  -0.531   1.8738   3.3939   0.6601
 5QC  HN11  H  HNH2  0   0.397   4.6830  -4.9782  -3.5943
 5QC  HN12  H  HNH2  0   0.403   4.9403  -3.3718  -3.1700
 5QC  H4    H  HCR6  0   0.292   1.9657  -1.6391   2.1549
 5QC  H6    H  HCR6  0   0.286   3.9765  -1.4109  -1.6284
 5QC  H15   H  HCR6  0   0.258  -1.8668   2.1153   1.9490
 5QC  H16   H  HCR6  0   0.247  -4.3013   1.8510   1.6553
 5QC  H18   H  HCR6  0   0.254  -3.7253   1.2610  -2.5434
 5QC  H19   H  HCR6  0   0.259  -1.2952   1.5131  -2.2452
 5QC  H111  H  HCH2  0   0.218  -5.8454  -2.0206  -1.4995
 5QC  H112  H  HCH2  0   0.249  -4.6078  -0.9450  -2.1174
 5QC  H201  H  HCH2  0   0.214  -5.4713  -1.1547   1.6619
 5QC  H202  H  HCH2  0   0.197  -5.7061  -2.7049   0.8639
 5QC  H231  H  HCH2  0   0.178  -3.0258  -2.9062  -0.7592
 5QC  H232  H  HCH2  0   0.237  -2.4591  -1.2302  -0.9521
 5QC  H12   H  HCR6  0   0.248  -6.1233   3.2931  -0.0453
 5QC  H21   H  HCR6  0   0.254  -8.5598   2.9959  -0.2791
 5QC  H22   H  HCR6  0   0.248  -7.9256  -1.0774  -1.4243
 5QC  H26   H  HCR6  0   0.253  -9.4672   0.7966  -0.9872
 5QC  H27   H  HCR5  0   0.217  -2.3936  -0.9031   1.4429
 5QC  H281  H  HCH2  0   0.242  -3.7784  -2.2815   2.9099
 5QC  H282  H  HCH2  0   0.228  -3.7454  -3.6064   1.7488
 5QC  HO2   H  HOH1  0   0.455  -0.6547  -2.1989   0.9786
 5QC  H291  H  HCH2  0   0.278  -0.0977   3.9593   0.0104
 5QC  H292  H  HCH2  0   0.262   0.8943   3.2427  -1.2529
 5QC  H311  H  HCH2  0   0.276   1.5981   3.6101   1.6956
 5QC  H312  H  HCH2  0   0.274   2.4074   4.2648   0.2804
 5QC  H3    H  HCR6  0   0.291   1.7119  -4.0920   1.9543
 5QC  N1    N  NH2   0  -0.842   4.3266  -4.1680  -3.1123

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 5QC  F    C10   single    1.339  0.020  1.339
 5QC  F1   C10   single    1.331  0.020  1.331
 5QC  F2   C10   single    1.341  0.020  1.341
 5QC  O3   N     aromatic  1.392  0.020  1.392
 5QC  O3   C     aromatic  1.333  0.020  1.333
 5QC  O1   C13   double    1.220  0.020  1.220
 5QC  N    C2    aromatic  1.302  0.020  1.302
 5QC  N1   C2    single    1.355  0.020  1.355
 5QC  N1   HN11  single    0.890  0.020  1.040
 5QC  N1   HN12  single    0.890  0.020  1.040
 5QC  N2   N3    aromatic  1.319  0.020  1.319
 5QC  N2   C5    single    1.421  0.020  1.421
 5QC  N2   C9    aromatic  1.356  0.020  1.356
 5QC  N3   C7    aromatic  1.321  0.020  1.321
 5QC  N4   C13   single    1.355  0.020  1.355
 5QC  N4   C14   single    1.424  0.020  1.424
 5QC  N4   C29   single    1.469  0.020  1.469
 5QC  C    C1    aromatic  1.385  0.020  1.385
 5QC  C    C3    aromatic  1.391  0.020  1.391
 5QC  C1   C2    aromatic  1.439  0.020  1.439
 5QC  C1   C6    aromatic  1.390  0.020  1.390
 5QC  C3   C4    aromatic  1.379  0.020  1.379
 5QC  C3   H3    single    0.930  0.020  1.080
 5QC  C4   C5    aromatic  1.402  0.020  1.402
 5QC  C4   H4    single    0.930  0.020  1.080
 5QC  C5   C6    aromatic  1.378  0.020  1.378
 5QC  C6   H6    single    0.930  0.020  1.080
 5QC  C7   C8    aromatic  1.399  0.020  1.399
 5QC  C7   C10   single    1.485  0.020  1.485
 5QC  C8   C9    aromatic  1.371  0.020  1.371
 5QC  C8   C31   single    1.487  0.020  1.487
 5QC  C9   C13   single    1.468  0.020  1.468
 5QC  C14  C15   aromatic  1.387  0.020  1.387
 5QC  C14  C19   aromatic  1.387  0.020  1.387
 5QC  C15  C16   aromatic  1.385  0.020  1.385
 5QC  C15  H15   single    0.930  0.020  1.080
 5QC  C16  C17   aromatic  1.392  0.020  1.392
 5QC  C16  H16   single    0.930  0.020  1.080
 5QC  C17  C18   aromatic  1.393  0.020  1.393
 5QC  C17  C24   single    1.483  0.020  1.483
 5QC  C18  C19   aromatic  1.386  0.020  1.386
 5QC  C18  H18   single    0.930  0.020  1.080
 5QC  C19  H19   single    0.930  0.020  1.080
 5QC  C24  C25   aromatic  1.403  0.020  1.403
 5QC  C24  C12   aromatic  1.392  0.020  1.392
 5QC  C25  C11   single    1.513  0.020  1.513
 5QC  C25  C22   aromatic  1.390  0.020  1.390
 5QC  C11  N7    single    1.430  0.020  1.430
 5QC  C11  H111  single    0.970  0.020  1.090
 5QC  C11  H112  single    0.970  0.020  1.090
 5QC  N7   C20   single    1.450  0.020  1.450
 5QC  N7   C23   single    1.437  0.020  1.437
 5QC  C20  C28   single    1.537  0.020  1.537
 5QC  C20  H201  single    0.970  0.020  1.090
 5QC  C20  H202  single    0.970  0.020  1.090
 5QC  C23  C27   single    1.525  0.020  1.525
 5QC  C23  H231  single    0.970  0.020  1.090
 5QC  C23  H232  single    0.970  0.020  1.090
 5QC  C12  C21   aromatic  1.389  0.020  1.389
 5QC  C12  H12   single    0.930  0.020  1.080
 5QC  C21  C26   aromatic  1.386  0.020  1.386
 5QC  C21  H21   single    0.930  0.020  1.080
 5QC  C22  C26   aromatic  1.390  0.020  1.390
 5QC  C22  H22   single    0.930  0.020  1.080
 5QC  C26  H26   single    0.930  0.020  1.080
 5QC  C27  C28   single    1.526  0.020  1.526
 5QC  C27  O2    single    1.406  0.020  1.406
 5QC  C27  H27   single    0.970  0.020  1.090
 5QC  C28  H281  single    0.970  0.020  1.090
 5QC  C28  H282  single    0.970  0.020  1.090
 5QC  O2   HO2   single    0.850  0.020  0.980
 5QC  C29  C31   single    1.523  0.020  1.523
 5QC  C29  H291  single    0.970  0.020  1.090
 5QC  C29  H292  single    0.970  0.020  1.090
 5QC  C31  H311  single    0.970  0.020  1.090
 5QC  C31  H312  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 5QC  C     O3   N     108.79  3.000
 5QC  C2    N    O3    107.48  3.000
 5QC  C9    N2   C5    128.59  3.000
 5QC  C9    N2   N3    111.52  3.000
 5QC  C5    N2   N3    119.89  3.000
 5QC  C7    N3   N2    105.82  3.000
 5QC  C29   N4   C14   117.92  3.000
 5QC  C29   N4   C13   122.82  3.000
 5QC  C14   N4   C13   117.64  3.000
 5QC  C3    C    C1    122.69  3.000
 5QC  C3    C    O3    127.33  3.000
 5QC  C1    C    O3    109.97  3.000
 5QC  C6    C1   C2    135.86  3.000
 5QC  C6    C1   C     120.99  3.000
 5QC  C2    C1   C     103.14  3.000
 5QC  C1    C2   N1    126.04  3.000
 5QC  C1    C2   N     110.61  3.000
 5QC  N1    C2   N     123.27  3.000
 5QC  H3    C3   C4    121.41  3.000
 5QC  H3    C3   C     122.38  3.000
 5QC  C4    C3   C     116.20  3.000
 5QC  H4    C4   C5    119.25  3.000
 5QC  H4    C4   C3    119.45  3.000
 5QC  C5    C4   C3    121.30  3.000
 5QC  C6    C5   C4    122.15  3.000
 5QC  C6    C5   N2    119.00  3.000
 5QC  C4    C5   N2    118.84  3.000
 5QC  H6    C6   C5    121.17  3.000
 5QC  H6    C6   C1    122.18  3.000
 5QC  C5    C6   C1    116.65  3.000
 5QC  C10   C7   C8    127.32  3.000
 5QC  C10   C7   N3    121.00  3.000
 5QC  C8    C7   N3    111.66  3.000
 5QC  C31   C8   C9    120.49  3.000
 5QC  C31   C8   C7    135.90  3.000
 5QC  C9    C8   C7    103.58  3.000
 5QC  C13   C9   C8    124.73  3.000
 5QC  C13   C9   N2    127.85  3.000
 5QC  C8    C9   N2    107.42  3.000
 5QC  C7    C10  F2    111.54  3.000
 5QC  C7    C10  F1    112.22  3.000
 5QC  F2    C10  F1    107.46  3.000
 5QC  C7    C10  F     110.85  3.000
 5QC  F2    C10  F     106.50  3.000
 5QC  F1    C10  F     108.00  3.000
 5QC  C9    C13  N4    112.92  3.000
 5QC  C9    C13  O1    123.02  3.000
 5QC  N4    C13  O1    124.04  3.000
 5QC  C19   C14  C15   119.96  3.000
 5QC  C19   C14  N4    120.55  3.000
 5QC  C15   C14  N4    119.49  3.000
 5QC  H15   C15  C16   120.30  3.000
 5QC  H15   C15  C14   119.82  3.000
 5QC  C16   C15  C14   119.87  3.000
 5QC  H16   C16  C17   119.56  3.000
 5QC  H16   C16  C15   119.60  3.000
 5QC  C17   C16  C15   120.77  3.000
 5QC  C24   C17  C18   121.08  3.000
 5QC  C24   C17  C16   120.24  3.000
 5QC  C18   C17  C16   118.68  3.000
 5QC  H18   C18  C19   119.31  3.000
 5QC  H18   C18  C17   119.96  3.000
 5QC  C19   C18  C17   120.72  3.000
 5QC  H19   C19  C18   120.19  3.000
 5QC  H19   C19  C14   119.95  3.000
 5QC  C18   C19  C14   119.85  3.000
 5QC  C12   C24  C25   119.37  3.000
 5QC  C12   C24  C17   119.35  3.000
 5QC  C25   C24  C17   121.27  3.000
 5QC  C22   C25  C11   120.13  3.000
 5QC  C22   C25  C24   118.88  3.000
 5QC  C11   C25  C24   120.97  3.000
 5QC  H112  C11  H111  105.87  3.000
 5QC  H112  C11  N7    108.18  3.000
 5QC  H111  C11  N7    112.87  3.000
 5QC  H112  C11  C25   109.61  3.000
 5QC  H111  C11  C25   108.81  3.000
 5QC  N7    C11  C25   111.33  3.000
 5QC  C23   N7   C20   109.88  3.000
 5QC  C23   N7   C11   120.12  3.000
 5QC  C20   N7   C11   118.15  3.000
 5QC  H202  C20  H201  106.53  3.000
 5QC  H202  C20  C28   110.95  3.000
 5QC  H201  C20  C28   111.90  3.000
 5QC  H202  C20  N7    112.49  3.000
 5QC  H201  C20  N7    110.66  3.000
 5QC  C28   C20  N7    104.42  3.000
 5QC  H232  C23  H231  108.15  3.000
 5QC  H232  C23  C27   112.62  3.000
 5QC  H231  C23  C27   109.83  3.000
 5QC  H232  C23  N7    110.97  3.000
 5QC  H231  C23  N7    114.54  3.000
 5QC  C27   C23  N7    100.69  3.000
 5QC  H12   C12  C21   119.64  3.000
 5QC  H12   C12  C24   119.22  3.000
 5QC  C21   C12  C24   121.14  3.000
 5QC  H21   C21  C26   120.47  3.000
 5QC  H21   C21  C12   119.97  3.000
 5QC  C26   C21  C12   119.56  3.000
 5QC  H22   C22  C26   119.55  3.000
 5QC  H22   C22  C25   118.99  3.000
 5QC  C26   C22  C25   121.46  3.000
 5QC  H26   C26  C22   120.02  3.000
 5QC  H26   C26  C21   120.40  3.000
 5QC  C22   C26  C21   119.58  3.000
 5QC  H27   C27  O2    110.93  3.000
 5QC  H27   C27  C28   109.32  3.000
 5QC  O2    C27  C28   111.96  3.000
 5QC  H27   C27  C23   107.29  3.000
 5QC  O2    C27  C23   115.38  3.000
 5QC  C28   C27  C23   101.44  3.000
 5QC  H282  C28  H281  107.58  3.000
 5QC  H282  C28  C27   108.95  3.000
 5QC  H281  C28  C27   113.31  3.000
 5QC  H282  C28  C20   110.40  3.000
 5QC  H281  C28  C20   112.90  3.000
 5QC  C27   C28  C20   103.65  3.000
 5QC  HO2   O2   C27   106.60  3.000
 5QC  H292  C29  H291  107.42  3.000
 5QC  H292  C29  C31   109.76  3.000
 5QC  H291  C29  C31   109.89  3.000
 5QC  H292  C29  N4    109.36  3.000
 5QC  H291  C29  N4    107.43  3.000
 5QC  C31   C29  N4    112.81  3.000
 5QC  H312  C31  H311  107.19  3.000
 5QC  H312  C31  C29   108.54  3.000
 5QC  H311  C31  C29   110.66  3.000
 5QC  H312  C31  C8    112.36  3.000
 5QC  H311  C31  C8    109.93  3.000
 5QC  C29   C31  C8    108.17  3.000
 5QC  HN12  N1   HN11  113.13  3.000
 5QC  HN12  N1   C2    116.58  3.000
 5QC  HN11  N1   C2    116.62  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 5QC  CONST_01  C1   C2   N    O3      0.00   0.0  0
 5QC  CONST_02  C2   C1   C    O3      0.00   0.0  0
 5QC  CONST_03  C6   C1   C    O3    180.00   0.0  0
 5QC  CONST_04  C4   C3   C    O3    180.00   0.0  0
 5QC  CONST_05  C1   C    O3   N       0.00   0.0  0
 5QC  CONST_06  C3   C    O3   N     180.00   0.0  0
 5QC  CONST_07  C    C1   C2   N       0.00   0.0  0
 5QC  CONST_08  C6   C1   C2   N     180.00   0.0  0
 5QC  CONST_09  C8   C7   N3   N2      0.00   0.0  0
 5QC  CONST_10  C3   C4   C5   N2    180.00   0.0  0
 5QC  CONST_11  C1   C6   C5   N2    180.00   0.0  0
 5QC  CONST_12  C7   C8   C9   N2      0.00   0.0  0
 5QC  CONST_15  C8   C9   N2   N3      0.00   0.0  0
 5QC  CONST_16  C9   C8   C7   N3      0.00   0.0  0
 5QC  CONST_17  C2   N    O3   C       0.00   0.0  0
 5QC  CONST_18  C5   C6   C1   C       0.00   0.0  0
 5QC  CONST_19  C5   C4   C3   C       0.00   0.0  0
 5QC  CONST_20  C4   C3   C    C1      0.00   0.0  0
 5QC  CONST_21  C4   C5   C6   C1      0.00   0.0  0
 5QC  CONST_22  C3   C    C1   C2    180.00   0.0  0
 5QC  CONST_23  C5   C6   C1   C2    180.00   0.0  0
 5QC  CONST_24  C6   C1   C    C3      0.00   0.0  0
 5QC  CONST_25  C6   C5   C4   C3      0.00   0.0  0
 5QC  CONST_27  C7   N3   N2   C5    180.00   0.0  0
 5QC  CONST_28  C8   C9   N2   C5    180.00   0.0  0
 5QC  CONST_30  C9   N2   N3   C7      0.00   0.0  0
 5QC  CONST_31  C17  C16  C15  C14     0.00   0.0  0
 5QC  CONST_32  C17  C18  C19  C14     0.00   0.0  0
 5QC  CONST_33  C18  C19  C14  C15     0.00   0.0  0
 5QC  CONST_34  C18  C17  C16  C15     0.00   0.0  0
 5QC  CONST_35  C24  C17  C16  C15   180.00   0.0  0
 5QC  CONST_36  C19  C14  C15  C16     0.00   0.0  0
 5QC  CONST_37  C19  C18  C17  C16     0.00   0.0  0
 5QC  CONST_40  C22  C25  C24  C17   180.00   0.0  0
 5QC  CONST_41  C21  C12  C24  C17   180.00   0.0  0
 5QC  CONST_44  C24  C17  C18  C19   180.00   0.0  0
 5QC  CONST_45  C26  C22  C25  C24     0.00   0.0  0
 5QC  CONST_46  C26  C21  C12  C24     0.00   0.0  0
 5QC  CONST_47  C21  C12  C24  C25     0.00   0.0  0
 5QC  CONST_48  C21  C26  C22  C25     0.00   0.0  0
 5QC  CONST_49  C22  C25  C24  C12     0.00   0.0  0
 5QC  CONST_50  C22  C26  C21  C12     0.00   0.0  0
 5QC  CONST_51  C16  C15  C14  N4    180.00   0.0  0
 5QC  CONST_52  C18  C19  C14  N4    180.00   0.0  0
 5QC  CONST_53  C13  C9   N2   C5      0.00   0.0  0
 5QC  CONST_54  C14  N4   C13  C9    180.00   0.0  0
 5QC  CONST_56  N1   C2   N    O3    180.00   0.0  0
 5QC  CONST_57  C    C1   C2   N1    180.00   0.0  0
 5QC  CONST_58  C6   C1   C2   N1      0.00   0.0  0
 5QC  CONST_59  C10  C7   N3   N2    180.00   0.0  0
 5QC  CONST_60  C10  C7   C8   C9    180.00   0.0  0
 5QC  CONST_61  C31  C8   C7   C10     0.00   0.0  0
 5QC  CONST_62  C11  C25  C24  C17     0.00   0.0  0
 5QC  CONST_63  C12  C24  C25  C11   180.00   0.0  0
 5QC  CONST_64  C26  C22  C25  C11   180.00   0.0  0
 5QC  CONST_65  C14  N4   C13  O1      0.00   0.0  0
 5QC  CONST_66  C29  N4   C13  O1    180.00   0.0  0
 5QC  CONST_67  H3   C3   C    O3      0.00   0.0  0
 5QC  CONST_68  H4   C4   C5   N2      0.00   0.0  0
 5QC  CONST_69  H6   C6   C5   N2      0.00   0.0  0
 5QC  CONST_70  H15  C15  C14  N4      0.00   0.0  0
 5QC  CONST_71  H19  C19  C14  N4      0.00   0.0  0
 5QC  CONST_72  H16  C16  C15  C14   180.00   0.0  0
 5QC  CONST_73  H18  C18  C19  C14   180.00   0.0  0
 5QC  CONST_74  H12  C12  C24  C17     0.00   0.0  0
 5QC  CONST_75  H22  C22  C25  C24   180.00   0.0  0
 5QC  CONST_76  H21  C21  C12  C24   180.00   0.0  0
 5QC  CONST_77  H26  C26  C22  C25   180.00   0.0  0
 5QC  Var_01    N4   C13  C9   N2   -173.02  30.0  1
 5QC  Var_02    C8   C31  C29  N4     46.91  30.0  1
 5QC  Var_03    C29  C31  C8   C7    153.78  30.0  1
 5QC  Var_04    C15  C14  N4   C13    96.58  30.0  2
 5QC  Var_05    C31  C29  N4   C13   -44.19  30.0  1
 5QC  Var_06    C27  C28  C20  N7     12.42  30.0  1
 5QC  Var_07    C27  C23  N7   C20   -38.33  30.0  1
 5QC  Var_08    C28  C20  N7   C23    16.48  30.0  1
 5QC  Var_09    N7   C11  C25  C24    52.67  30.0  2
 5QC  Var_10    C20  N7   C11  C25    72.80  30.0  3
 5QC  Var_11    N3   C7   C10  F    -134.73  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5QC  chir_01  C27  C23  C28  O2  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 5QC  plan-1  N4    0.020
 5QC  plan-1  C14   0.020
 5QC  plan-1  C15   0.020
 5QC  plan-1  C16   0.020
 5QC  plan-1  C17   0.020
 5QC  plan-1  C18   0.020
 5QC  plan-1  C19   0.020
 5QC  plan-1  C24   0.020
 5QC  plan-1  H15   0.020
 5QC  plan-1  H16   0.020
 5QC  plan-1  H18   0.020
 5QC  plan-1  H19   0.020
 5QC  plan-2  N2    0.020
 5QC  plan-2  N3    0.020
 5QC  plan-2  C5    0.020
 5QC  plan-2  C7    0.020
 5QC  plan-2  C8    0.020
 5QC  plan-2  C9    0.020
 5QC  plan-2  C10   0.020
 5QC  plan-2  C13   0.020
 5QC  plan-2  C31   0.020
 5QC  plan-3  C17   0.020
 5QC  plan-3  C24   0.020
 5QC  plan-3  C25   0.020
 5QC  plan-3  C11   0.020
 5QC  plan-3  C12   0.020
 5QC  plan-3  C21   0.020
 5QC  plan-3  C22   0.020
 5QC  plan-3  C26   0.020
 5QC  plan-3  H12   0.020
 5QC  plan-3  H21   0.020
 5QC  plan-3  H22   0.020
 5QC  plan-3  H26   0.020
 5QC  plan-4  O3    0.020
 5QC  plan-4  N     0.020
 5QC  plan-4  N2    0.020
 5QC  plan-4  C     0.020
 5QC  plan-4  C1    0.020
 5QC  plan-4  C2    0.020
 5QC  plan-4  C3    0.020
 5QC  plan-4  C4    0.020
 5QC  plan-4  C5    0.020
 5QC  plan-4  C6    0.020
 5QC  plan-4  H4    0.020
 5QC  plan-4  H6    0.020
 5QC  plan-4  H3    0.020
 5QC  plan-4  N1    0.020
 5QC  plan-5  C2    0.020
 5QC  plan-5  HN11  0.020
 5QC  plan-5  HN12  0.020
 5QC  plan-5  N1    0.020
 5QC  plan-6  O1    0.020
 5QC  plan-6  N4    0.020
 5QC  plan-6  C9    0.020
 5QC  plan-6  C13   0.020
 5QC  plan-6  C14   0.020
 5QC  plan-6  C29   0.020

